SCHEMBL444439

SCHEMBL444439

O=C(O)N1CCC(O)(c2cccc(Br)n2)CC1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.36
LMNA P02545 1/20 0.36
FAAH O00519 1/20 0.36
OPRM1 P35372 1/20 0.36
OPRD1 P41143 1/20 0.36
OPRK1 P41145 1/20 0.36
OPRL1 P41146 1/20 0.36
PKLR P30613 3/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
CCR1 P32246 1/20 0.34
CA12 O43570 2/20 0.33
CA1 P00915 2/20 0.33
CA2 P00918 2/20 0.33
CA7 P43166 2/20 0.33
CA9 Q16790 2/20 0.33
CA14 Q9ULX7 2/20 0.33
ACE2 Q9BYF1 1/20 0.33
DRD2 P14416 1/20 0.33
DRD4 P21917 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL15401377 0.95 ALDH1A1 (0.36) ALDH1A1LMNAFAAHOPRM1OPRD1
SCHEMBL23089089 0.84 FAAH (0.36) ALDH1A1FAAHOPRM1CYP2C19
SCHEMBL23089219 0.82 FAAH (0.37) ALDH1A1FAAHOPRM1PKLRAVPR1A
SCHEMBL23089175 0.81 CA12 (0.39) FAAHOPRM1OPRD1OPRL1CA12
SCHEMBL31691821 0.81 HTR1A (0.38) ALDH1A1OPRM1OPRD1OPRK1OPRL1
SCHEMBL30149275 0.80 CYP11B2 (0.42) OPRD1OPRK1
SCHEMBL443155 0.80 CYP11B2 (0.42) OPRD1OPRK1
SCHEMBL5337601 0.80 OPRD1 (0.36) OPRM1OPRD1OPRK1OPRL1
SCHEMBL26118197 0.79 PKLR (0.42) ALDH1A1LMNAOPRM1OPRD1OPRK1
SCHEMBL3511641 0.79 OPRK1 (0.33) ALDH1A1FAAHOPRD1OPRK1KMT2A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8748420-B2 Pyridinylcarboxylic acid derivatives as fungicides BAYER CROPSCIENCE AG (DE) 2014-06-10 US disclosed
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-03-06 US disclosed
US-8604040-B2 Pyridinylcarboxylic acid derivatives as fungicides BAYER CROPSCIENCE AG (DE) 2013-12-10 US disclosed
US-20120065197-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides BAYER CROPSCIENCE AG (DE) 2012-03-15 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120065197-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1009/4885LMNA 533/4885FAAH 4553/4885
US-20140066442-A1 Pyridinylcarboxylic Acid Derivatives as Fungicides PNPO, CYP1A1, CHRM1 ALDH1A1 1051/4885LMNA 699/4885FAAH 4539/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.